4-(4-hydroxy-3,5-dimethoxyphenyl)-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione

• ChemBase编号: 227435
• 分子式: C17H17NO6
• 平均质量: 331.31998
• 单一同位素质量: 331.10558727
• SMILES: c12c(cc([nH]c1=O)C)OC(=O)CC2c1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(cc(c1O)OC)C1CC(=O)Oc2c1c(=O)[nH]c(c2)C
• InChI: InChI=1S/C17H17NO6/c1-8-4-11-15(17(21)18-8)10(7-14(19)24-11)9-5-12(22-2)16(20)13(6-9)23-3/h4-6,10,20H,7H2,1-3H3,(H,18,21)
• InChIKey: MHEMPPAQDDSYGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxy-3,5-dimethoxyphenyl)-7-methyl-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridine-2,5-dione
• IUPAC传统名: 4-(4-hydroxy-3,5-dimethoxyphenyl)-7-methyl-3H,4H,6H-pyrano[3,2-c]pyridine-2,5-dione

登记号

• PubChem SID: 164283345
• PubChem CID: 71754564

理论计算性质

• Acid pKa: 9.319344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7203891
• LogD (pH = 7.4): 0.7153076
• Log P: 0.72045434
• 摩尔折射率: 87.0399 cm^3
• 极化性: 32.653404 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds